Simulation of 1-alkene and n-alkane binary vapour-liquid equilibrium using different united-atom transferable force fields

Fluid Phase Equilibria

Volumn 232, Issue 1-2, 2005, Pages 136-148

  McKnight, Tyrone J ^a   Vlugt, Thijs J H ^b   Ramjugernath, Deresh ^a   Starzak, MacIej ^a   Ahlström, Peter ^c   Bolton, Kim ^c  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b UTRECHT UNIVERSITY   (Netherlands)

^c UNIVERSITY OF BORÅS   (Sweden)

Author keywords

Chemical potential; Mixture; Molecular simulation; Vapour pressure; Vapour liquid equilibria

Indexed keywords

BINARY MIXTURES; DATA REDUCTION; GIBBS FREE ENERGY; MONTE CARLO METHODS; ORGANIC COMPOUNDS; SIMULATION;

CHAIN MOLECULES; LINEAR ADDITIVITY; MOLAR COMPOSITION; NERD FORCE FIELDS;

PHASE EQUILIBRIA;

VAPOR-LIQUID EQUILIBRIUM;

EID: 18644365395     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2005.03.021     Document Type: Article

References (62)

1. J.D. Raal, and A.L. Mühlbauer Phase Equilibria: Measurement and Computation 1998 Taylor & Francis Washington, DC
2. A.Z. Panagiotopoulos J. Phys.: Condens. Mat. 12 2000 R25 R52
3. P. Ungerer Oil Gas Sci. Technol. 58 2003 271 297
4. B. Smit, S. Karaborni, and J.I. Siepmann J. Chem. Phys. 102 1995 2126 2140
5. G.C.A.M. Mooij, D. Frenkel, and B. Smit J. Phys.: Condens. Mat. 4 1992 L255 L259
6. D. Frenkel, G.C.A.M. Mooij, and B. Smit J. Phys.: Condens. Mat. 4 1992 3053 3076
7. J.J. de Pablo, M. Laso, and U.W. Suter J. Chem. Phys. 96 1992 2395 2403
8. J.J. de Pablo, M. Laso, and U.W. Suter J. Chem. Phys. 96 1992 6157 6162
9. A.Z. Panagiotopoulos Mol. Phys. 61 1987 813 826
10. A.Z. Panagiotopoulos Mol. Phys. 63 1988 527 545
11. B. Smit, P. de Smedt, and D. Frenkel Mol. Phys. 68 1989 931 950
12. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577
13. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517
14. B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379
15. C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016
16. B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
17. S.K. Nath, F.A. Escobedo, and J.J. de Pablo J. Chem. Phys. 108 1998 9905 9911
18. S.K. Nath, and J.J. de Pablo Mol. Phys. 98 2000 231 238
19. S.K. Nath, B.J. Banaszak, and J.J. de Pablo J. Chem. Phys. 114 2001 3612 3616
20. T. Spyriouni, I.G. Economou, and D.N. Theodorou J. Am. Chem. Soc. 121 1999 3407 3413
21. J.R. Errington, and A.Z. Panagiotopoulos J. Phys. Chem. B 103 1999 6314 6322
22. M.G. Martin, and J.I. Siepmann J. Am. Chem. Soc. 119 1997 8921 8924
23. M.G. Martin, J.I. Siepmann, and M.R. Schure J. Phys. Chem. B 103 1999 11191 11195
24. M.G. Martin, N.D. Zhuravlev, B. Chen, P.W. Carr, and J.I. Siepmann J. Phys. Chem. B 103 1999 2977 2980
25. M.G. Martin, B. Chen, and J.I. Siepmann J. Phys. Chem. B 104 2000 2415 2423
26. S.K. Nath, F.A. Escobedo, J.J. de Pablo, and I. Patramai Ind. Eng. Chem. Res. 37 1998 3195 3202
27. J.J. Potoff, J.R. Errington, and A.Z. Panagiotopoulos Mol. Phys. 97 1999 1073 1083
28. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A.H. Fuchs J. Chem. Phys. 112 2000 5499 5510
29. E. Bourasseau, P. Ungerer, A. Boutin, and A.H. Fuchs Mol. Simul. 28 2002 317 336
30. E. Bourasseau, M. Haboudou, A. Boutin, and A.H. Fuchs J. Chem. Phys. 118 2003 3020 3034
31. P. Pascual, P. Ungerer, B. Tavitian, P. Pernot, and A. Boutin Phys. Chem. Chem. Phys. 5 2003 3684 3693
32. P. Pascual, P. Ungerer, B. Tavitian, P. Pernot, and A. Boutin J. Phys. Chem. B 108 2004 393 398
33. R.H. Grubbs, and S. Chang Tetrahedron 54 1998 4413 4450
34. A.M. Rouhi Chem. Eng. News 80 51 2002 29 33
35. S.K. Nath, and J.J. de Pablo J. Phys. Chem. B 103 1999 3539 3544
36. S.K. Nath, B.J. Banaszak, and J.J. de Pablo Macromolecules 34 2001 7841 7848
37. M. Lísal, W.R. Smith, and I. Nezbeda J. Phys. Chem. B 103 1999 10496 10505
38. Dortmund Data Bank Vapour-Liquid Equilibrium Data Compilation 1973 DDBST GmbH Oldenburg
39. R.A. McKay, H.H. Reamer, B.H. Sage, and W.N. Lacey Ind. Eng. Chem. 43 1951 2112 2117
40. B.T. Jordan, and M. van Winkle Ind. Eng. Chem. 43 1951 2908 2912
41. S. Laugier, and D. Richon J. Chem. Eng. Data 41 1996 282 284
42. G.H. Goff, P.S. Farrington, and B.H. Sage Ind. Eng. Chem. 42 1952 735 743
43. D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, T.L.M. Maesen, and B. Smit J. Phys. Chem. B 33 2004 12301 12313
44. D.N. Theodorou, and U.W. Suter Macromolecules 18 1985 1467 1478
45. W.L. Jorgensen, J.D. Madura, and C.J. Swenson J. Am. Chem. Soc. 106 1984 6638 6646
46. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Oxford University Press New York
47. B. Smit, and D. Frenkel J. Chem. Phys. 94 1991 5663 5668
48. K. Esselink, L.D.J.C. Loyens, and B. Smit Phys. Rev. E 51 1995 1560 1568
49. T.J.H. Vlugt, M.G. Martin, B. Smit, J.I. Siepmann, and R. Krishna Mol. Phys. 94 1998 727 733
50. A.M. Ferrenberg, and R.H. Swendsen Phys. Rev. Lett. 63 1989 1195 1198
51. A.Z. Panagiotopoulos, V. Wong, and M.A. Floriano Macromolecules 31 1998 912 918
52. F.A. Escobedo J. Chem. Phys. 108 1998 8761 8772
53. F.A. Escobedo J. Chem. Phys. 110 1999 11999 12010
54. F.A. Escobedo AIChE J. 46 2000 2086 2096
55. M. Lísal, W.R. Smith, and I. Nezbeda Fluid Phase Equilib. 181 2001 127 146
56. P. Ungerer, A. Boutin, and A.H. Fuchs Mol. Phys. 97 1999 523 539
57. P. Ungerer, A. Boutin, and A.H. Fuchs Mol. Phys. 99 2001 1423 1434
58. J.M. Smith, H.C. Van Ness, and M.M. Abbott Introduction to Chemical Engineering Thermodynamics 5th ed. 1996 McGraw-Hill Singapore
59. J.S. Rowlinson, and B. Widom Molecular Theory of Capillarity 1989 Oxford University Press New York p. 261
60. J.S. Rowlinson, and F.L. Swinton Liquids and Liquid Mixtures 3rd ed. 1982 Butterworths London pp. 70-75
61. W.A. Wakeham, G.St. Cholakov, and R.P. Stateva J. Chem. Eng. Data 47 2002 559 570
62. E.D. Nitikin, and A.P. Popov Fluid Phase Equilib. 166 1999 237 243